element(s):
['Pd', 'Ti']
AFLOW prototype label:
AB2_tI6_139_a_e
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.1125', '3.3622811', '0.33779994']
model name:
MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Pd', 'Ti']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.         0.33779994]]
spacegroup =  139
cell =  [[3.1125, 0, 0], [0, 3.1125, 0], [0, 0, 10.4651]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:48:20      -30.337319        1.0463
BFGS:    1 13:48:20      -30.366496        0.9794
BFGS:    2 13:48:20      -30.440068        0.7501
BFGS:    3 13:48:20      -30.480177        0.5148
BFGS:    4 13:48:20      -30.493311        0.3004
BFGS:    5 13:48:20      -30.497456        0.2722
BFGS:    6 13:48:20      -30.516839        0.2929
BFGS:    7 13:48:20      -30.535777        0.3426
BFGS:    8 13:48:20      -30.553531        0.3802
BFGS:    9 13:48:20      -30.569872        0.4087
BFGS:   10 13:48:20      -30.584929        0.4293
BFGS:   11 13:48:20      -30.598992        0.4421
BFGS:   12 13:48:20      -30.612383        0.4469
BFGS:   13 13:48:20      -30.625396        0.4430
BFGS:   14 13:48:20      -30.638283        0.4291
BFGS:   15 13:48:20      -30.651264        0.4031
BFGS:   16 13:48:20      -30.664553        0.3614
BFGS:   17 13:48:20      -30.678427        0.2971
BFGS:   18 13:48:20      -30.693224        0.2583
BFGS:   19 13:48:20      -30.706403        0.1807
BFGS:   20 13:48:20      -30.712087        0.1048
BFGS:   21 13:48:20      -30.715009        0.0317
BFGS:   22 13:48:20      -30.715399        0.0112
BFGS:   23 13:48:20      -30.715426        0.0019
BFGS:   24 13:48:20      -30.715426        0.0002
BFGS:   25 13:48:20      -30.715426        0.0000
BFGS:   26 13:48:20      -30.715426        0.0000
BFGS:   27 13:48:20      -30.715426        0.0000
BFGS:   28 13:48:20      -30.715426        0.0000
Minimization converged after 28 steps.
Maximum force component: 1.9650178480906658e-09 eV/Angstrom
Maximum stress component: 8.797512845402413e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 0.00000000e+00 3.38211076e-01]
 [5.74572161e-33 0.00000000e+00 6.61788924e-01]
 [5.00000000e-01 5.00000000e-01 8.38211076e-01]
 [5.00000000e-01 5.00000000e-01 1.61788924e-01]]
cellpar =  Cell([[3.267809403002337, -3.854124258463672e-36, -8.642448581424319e-32], [-5.046855711694536e-37, 3.267809403002337, 4.3499333311993334e-17], [-1.2506015724793074e-32, 1.1459217403047654e-16, 9.035671921743893]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.71972514e-42  2.49207440e-26  1.96501785e-09]
 [ 2.71972514e-42 -2.49207440e-26 -1.96501785e-09]
 [-2.71972514e-42  2.49207440e-26  1.96501785e-09]
 [ 2.71972514e-42 -2.49207440e-26 -1.96501785e-09]]
stress =  [ 8.79751285e-11  8.79751285e-11 -3.55822272e-12  2.88189664e-27
 -2.08724434e-34  1.69051332e-49]
energy per atom =  -5.119237686742792
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0